REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l8s_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 1 A CB 0.000 18.898 19.000 -0.170 0.000 0.831 2 L N 0.852 122.205 121.223 0.217 0.000 2.042 2 L HA -0.094 4.246 4.340 0.000 0.000 0.210 2 L C 2.386 179.325 176.870 0.116 0.000 1.076 2 L CA 3.300 58.242 54.840 0.171 0.000 0.749 2 L CB -0.642 41.376 42.059 -0.069 0.000 0.893 2 L HN 0.951 nan 8.230 nan 0.000 0.432 3 W N -0.542 120.781 121.300 0.039 0.000 2.374 3 W HA -0.191 4.469 4.660 0.000 0.000 0.288 3 W C 1.744 178.273 176.519 0.015 0.000 1.218 3 W CA 0.963 58.318 57.345 0.017 0.000 1.245 3 W CB -1.387 28.081 29.460 0.014 0.000 1.126 3 W HN 0.366 nan 8.180 nan 0.000 0.545 4 Q N -0.327 118.993 119.800 -0.798 0.000 2.245 4 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 4 Q C 2.159 177.947 176.000 -0.354 0.000 0.955 4 Q CA 1.266 56.556 55.803 -0.855 0.000 0.870 4 Q CB -0.631 27.274 28.738 -1.389 0.000 0.945 4 Q HN 0.151 nan 8.270 nan 0.000 0.461 5 F N 2.240 122.047 119.950 -0.239 0.000 2.113 5 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 5 F C 2.323 178.071 175.800 -0.085 0.000 1.103 5 F CA 1.462 59.406 58.000 -0.093 0.000 1.248 5 F CB -0.368 38.673 39.000 0.069 0.000 0.999 5 F HN -0.116 nan 8.300 nan 0.000 0.475 6 R N -0.213 120.216 120.500 -0.119 0.000 2.096 6 R HA -0.209 4.131 4.340 0.000 0.000 0.240 6 R C 2.579 178.843 176.300 -0.060 0.000 1.139 6 R CA 2.038 58.053 56.100 -0.142 0.000 0.952 6 R CB -0.887 29.411 30.300 -0.004 0.000 0.854 6 R HN 0.349 nan 8.270 nan 0.000 0.436 7 S N -0.395 115.315 115.700 0.017 0.000 2.383 7 S HA -0.102 4.368 4.470 0.000 0.000 0.227 7 S C 1.987 176.632 174.600 0.075 0.000 1.026 7 S CA 1.277 59.539 58.200 0.103 0.000 0.981 7 S CB -0.089 63.263 63.200 0.253 0.000 0.818 7 S HN 0.397 nan 8.310 nan 0.000 0.472 8 M N 0.516 120.097 119.600 -0.031 0.000 2.159 8 M HA -0.031 4.449 4.480 0.000 0.000 0.263 8 M C 1.924 178.212 176.300 -0.020 0.000 1.063 8 M CA 1.411 56.710 55.300 -0.001 0.000 1.110 8 M CB -0.446 32.142 32.600 -0.019 0.000 1.374 8 M HN 0.385 nan 8.290 nan 0.000 0.411 9 I N -0.183 120.328 120.570 -0.098 0.000 2.252 9 I HA -0.292 3.878 4.170 0.000 0.000 0.245 9 I C 2.229 178.342 176.117 -0.007 0.000 1.102 9 I CA 1.295 62.534 61.300 -0.102 0.000 1.385 9 I CB -0.421 37.464 38.000 -0.192 0.000 1.064 9 I HN 0.238 nan 8.210 nan 0.000 0.414 10 K N -0.011 120.393 120.400 0.006 0.000 2.152 10 K HA -0.232 4.088 4.320 0.000 0.000 0.206 10 K C 2.305 178.928 176.600 0.038 0.000 1.048 10 K CA 1.586 57.888 56.287 0.024 0.000 0.933 10 K CB -0.366 32.149 32.500 0.024 0.000 0.721 10 K HN 0.451 nan 8.250 nan 0.000 0.447 11 c N 0.438 119.070 118.600 0.052 0.000 2.496 11 c HA -0.047 4.523 4.570 0.000 0.000 0.281 11 c C 2.825 176.940 174.090 0.041 0.000 1.250 11 c CA 1.354 57.719 56.329 0.061 0.000 1.717 11 c CB -0.911 41.656 42.510 0.096 0.000 2.082 11 c HN 0.551 nan 8.230 nan 0.000 0.472 12 A N -0.214 122.623 122.820 0.028 0.000 1.978 12 A HA 0.084 4.404 4.320 0.000 0.000 0.220 12 A C 1.149 178.752 177.584 0.032 0.000 1.170 12 A CA 1.605 53.653 52.037 0.018 0.000 0.636 12 A CB -0.499 18.495 19.000 -0.009 0.000 0.810 12 A HN 0.712 nan 8.150 nan 0.000 0.448 13 I N -0.900 119.696 120.570 0.044 0.000 2.782 13 I HA 0.180 4.350 4.170 0.000 0.000 0.279 13 I C -2.217 173.934 176.117 0.056 0.000 1.247 13 I CA -1.553 59.786 61.300 0.065 0.000 1.062 13 I CB 1.930 39.999 38.000 0.116 0.000 1.421 13 I HN -0.018 nan 8.210 nan 0.000 0.558 14 P HA -0.165 nan 4.420 nan 0.000 0.216 14 P C 1.669 178.986 177.300 0.029 0.000 1.150 14 P CA 1.147 64.265 63.100 0.030 0.000 0.843 14 P CB 0.233 31.948 31.700 0.026 0.000 0.787 15 G N -1.188 107.636 108.800 0.040 0.000 2.708 15 G HA2 -0.084 3.876 3.960 0.000 0.000 0.210 15 G HA3 -0.084 3.876 3.960 0.000 0.000 0.210 15 G C 0.543 175.492 174.900 0.081 0.000 1.141 15 G CA 0.045 45.176 45.100 0.051 0.000 0.788 15 G HN 0.225 nan 8.290 nan 0.000 0.531 16 S N 0.496 116.236 115.700 0.066 0.000 2.564 16 S HA 0.213 4.683 4.470 0.000 0.000 0.278 16 S C -0.163 174.447 174.600 0.017 0.000 1.333 16 S CA -0.246 58.011 58.200 0.095 0.000 1.048 16 S CB 0.233 63.505 63.200 0.120 0.000 0.900 16 S HN 0.451 nan 8.310 nan 0.000 0.505 17 H N 3.685 122.733 119.070 -0.037 0.000 2.539 17 H HA 0.184 4.740 4.556 0.000 0.000 0.247 17 H C -2.006 173.307 175.328 -0.025 0.000 1.363 17 H CA -1.865 54.162 56.048 -0.036 0.000 1.371 17 H CB 0.909 30.631 29.762 -0.067 0.000 1.438 17 H HN 0.441 nan 8.280 nan 0.000 0.523 18 P HA -0.167 nan 4.420 nan 0.000 0.215 18 P C 1.670 179.051 177.300 0.135 0.000 1.157 18 P CA 0.923 64.144 63.100 0.202 0.000 0.868 18 P CB 0.463 32.213 31.700 0.083 0.000 0.788 19 L N -1.789 119.477 121.223 0.070 0.000 1.994 19 L HA -0.165 4.175 4.340 0.000 0.000 0.208 19 L C 2.684 179.580 176.870 0.044 0.000 1.071 19 L CA 1.584 56.459 54.840 0.058 0.000 0.745 19 L CB -0.835 41.250 42.059 0.043 0.000 0.892 19 L HN -0.020 nan 8.230 nan 0.000 0.431 20 M N -0.169 119.452 119.600 0.035 0.000 2.082 20 M HA -0.270 4.211 4.480 0.000 0.000 0.258 20 M C 1.713 177.976 176.300 -0.062 0.000 1.069 20 M CA 2.045 57.344 55.300 -0.001 0.000 1.102 20 M CB -0.182 32.418 32.600 -0.000 0.000 1.336 20 M HN 0.248 nan 8.290 nan 0.000 0.404 21 D N -0.148 120.147 120.400 -0.175 0.000 2.087 21 D HA -0.088 4.552 4.640 0.000 0.000 0.201 21 D C 1.530 177.568 176.300 -0.436 0.000 0.980 21 D CA 1.639 55.338 54.000 -0.502 0.000 0.849 21 D CB -0.479 39.732 40.800 -0.982 0.000 1.001 21 D HN 0.407 nan 8.370 nan 0.000 0.452 22 F N 0.047 119.991 119.950 -0.010 0.000 2.765 22 F HA 0.180 4.707 4.527 0.000 0.000 0.302 22 F C 0.801 176.600 175.800 -0.002 0.000 1.111 22 F CA -0.516 57.427 58.000 -0.095 0.000 1.359 22 F CB -0.441 38.380 39.000 -0.298 0.000 1.097 22 F HN -0.211 nan 8.300 nan 0.000 0.577 23 N N 0.930 119.718 118.700 0.148 0.000 2.524 23 N HA 0.115 4.855 4.740 0.000 0.000 0.283 23 N C 0.101 175.695 175.510 0.141 0.000 1.142 23 N CA -0.039 53.094 53.050 0.139 0.000 0.984 23 N CB 0.350 38.895 38.487 0.097 0.000 1.155 23 N HN 0.057 nan 8.380 nan 0.000 0.467 24 N N 1.251 120.034 118.700 0.138 0.000 2.696 24 N HA -0.275 4.465 4.740 0.000 0.000 0.256 24 N C -2.041 173.558 175.510 0.148 0.000 1.031 24 N CA 0.731 53.848 53.050 0.113 0.000 0.730 24 N CB -1.518 37.014 38.487 0.075 0.000 0.894 24 N HN 0.556 nan 8.380 nan 0.000 0.544 25 Y N 0.554 120.870 120.300 0.027 0.000 2.425 25 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 25 Y C 1.097 176.999 175.900 0.003 0.000 0.969 25 Y CA 0.642 58.738 58.100 -0.006 0.000 1.052 25 Y CB 1.368 39.808 38.460 -0.034 0.000 1.215 25 Y HN 0.560 nan 8.280 nan 0.000 0.451 26 G N 2.545 111.215 108.800 -0.216 0.000 2.574 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.282 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.282 26 G C 0.624 175.516 174.900 -0.014 0.000 1.257 26 G CA 0.173 45.203 45.100 -0.116 0.000 0.956 26 G HN 0.975 nan 8.290 nan 0.000 0.560 27 c N -1.511 117.109 118.600 0.033 0.000 2.865 27 c HA 0.443 5.013 4.570 0.000 0.000 0.280 27 c C 1.955 175.886 174.090 -0.265 0.000 1.255 27 c CA 1.187 57.453 56.329 -0.105 0.000 1.705 27 c CB -0.914 41.520 42.510 -0.127 0.000 2.080 27 c HN 0.505 nan 8.230 nan 0.000 0.591 28 Y N -1.410 118.945 120.300 0.090 0.000 2.467 28 Y HA 0.224 4.774 4.550 0.000 0.000 0.259 28 Y C 1.421 177.410 175.900 0.149 0.000 1.084 28 Y CA -0.169 57.999 58.100 0.112 0.000 1.275 28 Y CB -0.027 38.497 38.460 0.107 0.000 1.208 28 Y HN 0.078 nan 8.280 nan 0.000 0.511 29 c N 2.560 121.331 118.600 0.285 0.000 2.305 29 c HA 0.697 5.267 4.570 0.000 0.000 0.378 29 c C 1.043 175.258 174.090 0.209 0.000 1.047 29 c CA 0.138 56.618 56.329 0.252 0.000 1.385 29 c CB -1.790 40.849 42.510 0.214 0.000 1.825 29 c HN 0.675 nan 8.230 nan 0.000 0.508 30 G N 1.723 110.645 108.800 0.203 0.000 2.359 30 G HA2 0.133 4.093 3.960 0.000 0.000 0.293 30 G HA3 0.133 4.093 3.960 0.000 0.000 0.293 30 G C -0.743 174.249 174.900 0.154 0.000 1.300 30 G CA -1.065 44.130 45.100 0.158 0.000 0.888 30 G HN 0.294 nan 8.290 nan 0.000 0.541 31 L N 2.270 123.567 121.223 0.123 0.000 3.840 31 L HA 0.075 4.415 4.340 0.000 0.000 0.322 31 L C 1.943 178.875 176.870 0.104 0.000 1.166 31 L CA 2.352 57.262 54.840 0.117 0.000 1.160 31 L CB -1.648 40.458 42.059 0.078 0.000 1.623 31 L HN 2.176 nan 8.230 nan 0.000 0.381 32 G N 3.158 112.050 108.800 0.152 0.000 2.611 32 G HA2 -0.108 3.852 3.960 0.000 0.000 0.301 32 G HA3 -0.108 3.852 3.960 0.000 0.000 0.301 32 G C 0.352 175.291 174.900 0.065 0.000 1.233 32 G CA -0.040 45.139 45.100 0.132 0.000 0.993 32 G HN 1.516 nan 8.290 nan 0.000 0.553 33 G N -2.702 106.060 108.800 -0.063 0.000 2.369 33 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 33 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 33 G C -0.426 174.227 174.900 -0.411 0.000 1.301 33 G CA 1.004 45.877 45.100 -0.378 0.000 0.913 33 G HN 2.936 nan 8.290 nan 0.000 0.540 34 S N -1.891 113.412 115.700 -0.661 0.000 2.643 34 S HA 0.994 5.464 4.470 0.000 0.000 0.266 34 S C 0.428 174.932 174.600 -0.161 0.000 1.130 34 S CA 0.603 58.664 58.200 -0.231 0.000 0.817 34 S CB 1.088 64.242 63.200 -0.076 0.000 1.107 34 S HN 3.200 nan 8.310 nan 0.000 0.471 35 G N 0.167 109.014 108.800 0.079 0.000 2.698 35 G HA2 0.116 4.076 3.960 0.000 0.000 0.225 35 G HA3 0.116 4.076 3.960 0.000 0.000 0.225 35 G C -0.435 174.606 174.900 0.237 0.000 1.345 35 G CA -0.373 44.790 45.100 0.104 0.000 0.871 35 G HN 1.593 nan 8.290 nan 0.000 0.540 36 T N 3.404 118.057 114.554 0.165 0.000 2.749 36 T HA 0.533 4.883 4.350 0.000 0.000 0.295 36 T C -2.022 172.788 174.700 0.183 0.000 0.936 36 T CA -0.298 61.891 62.100 0.148 0.000 1.060 36 T CB 1.270 70.180 68.868 0.071 0.000 0.904 36 T HN 0.533 nan 8.240 nan 0.000 0.500 37 P HA -0.018 nan 4.420 nan 0.000 0.263 37 P C 1.117 178.439 177.300 0.037 0.000 1.175 37 P CA -0.121 63.068 63.100 0.150 0.000 0.761 37 P CB 0.394 32.092 31.700 -0.003 0.000 0.794 38 V N -0.491 119.403 119.914 -0.032 0.000 3.306 38 V HA 0.087 4.207 4.120 0.000 0.000 0.264 38 V C 0.324 176.312 176.094 -0.176 0.000 1.149 38 V CA 1.312 63.477 62.300 -0.225 0.000 1.143 38 V CB -1.049 30.442 31.823 -0.554 0.000 0.767 38 V HN 0.649 nan 8.190 nan 0.000 0.476 39 D N -2.279 118.112 120.400 -0.014 0.000 2.809 39 D HA 0.064 4.704 4.640 0.000 0.000 0.336 39 D C 0.778 177.133 176.300 0.091 0.000 1.367 39 D CA 0.025 54.074 54.000 0.082 0.000 0.815 39 D CB 0.784 41.712 40.800 0.213 0.000 1.381 39 D HN -0.009 nan 8.370 nan 0.000 0.471 40 E N -0.780 119.477 120.200 0.094 0.000 2.051 40 E HA -0.170 4.180 4.350 0.000 0.000 0.192 40 E C 1.958 178.608 176.600 0.083 0.000 0.991 40 E CA 1.145 57.589 56.400 0.074 0.000 0.799 40 E CB -0.036 29.706 29.700 0.069 0.000 0.748 40 E HN 0.357 nan 8.360 nan 0.000 0.449 41 L N 1.666 122.942 121.223 0.089 0.000 2.012 41 L HA -0.197 4.143 4.340 0.000 0.000 0.210 41 L C 1.968 178.866 176.870 0.047 0.000 1.073 41 L CA 2.333 57.189 54.840 0.027 0.000 0.748 41 L CB -0.652 41.339 42.059 -0.113 0.000 0.891 41 L HN 0.125 nan 8.230 nan 0.000 0.431 42 D N -0.501 119.985 120.400 0.144 0.000 2.182 42 D HA -0.195 4.445 4.640 0.000 0.000 0.201 42 D C 2.288 178.656 176.300 0.114 0.000 0.986 42 D CA 1.149 55.264 54.000 0.193 0.000 0.847 42 D CB 0.013 40.944 40.800 0.218 0.000 0.942 42 D HN 0.372 nan 8.370 nan 0.000 0.467 43 R N -0.707 119.827 120.500 0.057 0.000 2.148 43 R HA -0.011 4.329 4.340 0.000 0.000 0.223 43 R C 2.524 178.841 176.300 0.029 0.000 1.088 43 R CA 0.749 56.840 56.100 -0.014 0.000 0.985 43 R CB -0.335 29.955 30.300 -0.015 0.000 0.880 43 R HN 0.279 nan 8.270 nan 0.000 0.451 44 c N -0.279 118.387 118.600 0.110 0.000 2.413 44 c HA -0.173 4.397 4.570 0.000 0.000 0.277 44 c C 2.784 177.018 174.090 0.239 0.000 1.265 44 c CA 0.362 56.806 56.329 0.192 0.000 1.752 44 c CB -0.828 41.918 42.510 0.394 0.000 1.998 44 c HN 0.615 nan 8.230 nan 0.000 0.489 45 c N -0.237 118.516 118.600 0.255 0.000 2.475 45 c HA -0.062 4.508 4.570 0.000 0.000 0.279 45 c C 2.646 176.846 174.090 0.183 0.000 1.322 45 c CA 0.816 57.321 56.329 0.293 0.000 1.734 45 c CB -1.301 41.399 42.510 0.317 0.000 2.005 45 c HN 0.675 nan 8.230 nan 0.000 0.495 46 E N 1.005 121.204 120.200 -0.003 0.000 2.058 46 E HA -0.219 4.131 4.350 0.000 0.000 0.194 46 E C 1.897 178.443 176.600 -0.089 0.000 0.997 46 E CA 1.861 58.113 56.400 -0.246 0.000 0.801 46 E CB -0.095 29.154 29.700 -0.751 0.000 0.746 46 E HN 0.568 nan 8.360 nan 0.000 0.450 47 T N 0.304 114.824 114.554 -0.057 0.000 2.720 47 T HA -0.226 4.124 4.350 0.000 0.000 0.268 47 T C 1.672 176.350 174.700 -0.037 0.000 1.037 47 T CA 1.497 63.571 62.100 -0.043 0.000 1.144 47 T CB -0.511 68.336 68.868 -0.035 0.000 0.864 47 T HN 0.366 nan 8.240 nan 0.000 0.444 48 H N 1.050 120.048 119.070 -0.120 0.000 2.389 48 H HA -0.093 4.463 4.556 0.000 0.000 0.299 48 H C 1.698 176.869 175.328 -0.262 0.000 1.081 48 H CA 1.556 57.453 56.048 -0.251 0.000 1.345 48 H CB -0.080 29.503 29.762 -0.298 0.000 1.393 48 H HN 0.275 nan 8.280 nan 0.000 0.520 49 D N 0.333 120.711 120.400 -0.036 0.000 2.092 49 D HA -0.145 4.495 4.640 0.000 0.000 0.193 49 D C 2.048 178.345 176.300 -0.005 0.000 0.994 49 D CA 0.866 54.869 54.000 0.005 0.000 0.828 49 D CB -0.324 40.570 40.800 0.157 0.000 0.963 49 D HN 0.348 nan 8.370 nan 0.000 0.450 50 N N 0.021 118.715 118.700 -0.011 0.000 2.069 50 N HA -0.161 4.579 4.740 0.000 0.000 0.191 50 N C 1.963 177.479 175.510 0.009 0.000 1.031 50 N CA 0.712 53.761 53.050 -0.000 0.000 0.852 50 N CB -0.916 37.560 38.487 -0.019 0.000 1.018 50 N HN 0.254 nan 8.380 nan 0.000 0.423 51 c N 0.420 118.995 118.600 -0.042 0.000 2.429 51 c HA -0.117 4.453 4.570 0.000 0.000 0.277 51 c C 2.483 176.670 174.090 0.162 0.000 1.262 51 c CA 0.320 56.657 56.329 0.012 0.000 1.733 51 c CB -1.439 40.972 42.510 -0.165 0.000 2.010 51 c HN 0.365 nan 8.230 nan 0.000 0.483 52 Y N 0.989 121.150 120.300 -0.232 0.000 2.224 52 Y HA -0.091 4.460 4.550 0.000 0.000 0.289 52 Y C 2.714 178.551 175.900 -0.105 0.000 1.146 52 Y CA 1.720 59.693 58.100 -0.211 0.000 1.182 52 Y CB -0.902 37.363 38.460 -0.326 0.000 0.983 52 Y HN 0.397 nan 8.280 nan 0.000 0.524 53 R N 0.222 120.773 120.500 0.085 0.000 2.081 53 R HA -0.149 4.191 4.340 0.000 0.000 0.235 53 R C 1.677 177.971 176.300 -0.010 0.000 1.131 53 R CA 1.720 57.837 56.100 0.028 0.000 0.960 53 R CB -0.107 30.213 30.300 0.035 0.000 0.856 53 R HN 0.216 nan 8.270 nan 0.000 0.436 54 D N 0.375 120.791 120.400 0.027 0.000 2.084 54 D HA -0.143 4.497 4.640 0.000 0.000 0.194 54 D C 1.785 177.967 176.300 -0.198 0.000 0.990 54 D CA 1.610 55.601 54.000 -0.015 0.000 0.826 54 D CB -0.455 40.433 40.800 0.147 0.000 0.971 54 D HN 0.345 nan 8.370 nan 0.000 0.453 55 A N 1.197 123.924 122.820 -0.155 0.000 1.903 55 A HA -0.279 4.041 4.320 0.000 0.000 0.219 55 A C 2.035 179.449 177.584 -0.283 0.000 1.191 55 A CA 2.042 53.856 52.037 -0.371 0.000 0.638 55 A CB -0.625 18.299 19.000 -0.126 0.000 0.823 55 A HN 0.199 nan 8.150 nan 0.000 0.451 56 K N -0.723 119.567 120.400 -0.183 0.000 2.281 56 K HA -0.129 4.191 4.320 0.000 0.000 0.203 56 K C 1.091 177.603 176.600 -0.147 0.000 1.046 56 K CA 1.607 57.805 56.287 -0.147 0.000 0.938 56 K CB -0.234 32.209 32.500 -0.095 0.000 0.737 56 K HN 0.669 nan 8.250 nan 0.000 0.458 57 N N -0.176 118.426 118.700 -0.163 0.000 2.205 57 N HA 0.043 4.783 4.740 0.000 0.000 0.201 57 N C -0.704 174.691 175.510 -0.193 0.000 1.128 57 N CA -0.301 52.660 53.050 -0.148 0.000 0.867 57 N CB 0.539 38.962 38.487 -0.106 0.000 0.996 57 N HN -0.020 nan 8.380 nan 0.000 0.503 58 L N 1.881 122.935 121.223 -0.281 0.000 2.360 58 L HA 0.049 4.389 4.340 0.000 0.000 0.276 58 L C 1.018 177.738 176.870 -0.250 0.000 1.121 58 L CA 0.700 55.344 54.840 -0.326 0.000 0.845 58 L CB 0.904 42.617 42.059 -0.577 0.000 1.143 58 L HN 0.149 nan 8.230 nan 0.000 0.452 59 D N 2.246 122.527 120.400 -0.199 0.000 2.149 59 D HA -0.217 4.423 4.640 0.000 0.000 0.194 59 D C 1.612 177.798 176.300 -0.190 0.000 1.001 59 D CA 2.141 56.033 54.000 -0.180 0.000 0.849 59 D CB 0.578 41.294 40.800 -0.139 0.000 0.939 59 D HN 0.709 nan 8.370 nan 0.000 0.449 60 S N -1.219 114.381 115.700 -0.167 0.000 2.447 60 S HA -0.103 4.367 4.470 0.000 0.000 0.233 60 S C 1.827 176.356 174.600 -0.119 0.000 1.006 60 S CA 0.670 58.797 58.200 -0.121 0.000 0.957 60 S CB -0.226 62.925 63.200 -0.082 0.000 0.773 60 S HN 0.407 nan 8.310 nan 0.000 0.507 61 c N 2.734 121.231 118.600 -0.171 0.000 2.480 61 c HA 0.213 4.783 4.570 0.000 0.000 0.317 61 c C 2.150 176.146 174.090 -0.156 0.000 1.300 61 c CA -0.849 55.397 56.329 -0.138 0.000 1.706 61 c CB -1.546 40.856 42.510 -0.179 0.000 1.840 61 c HN 0.683 nan 8.230 nan 0.000 0.596 62 K N 0.045 120.294 120.400 -0.252 0.000 2.362 62 K HA -0.038 4.282 4.320 0.000 0.000 0.200 62 K C 0.898 177.288 176.600 -0.350 0.000 1.046 62 K CA 1.509 57.591 56.287 -0.341 0.000 0.952 62 K CB -0.320 31.900 32.500 -0.468 0.000 0.753 62 K HN 0.473 nan 8.250 nan 0.000 0.466 63 F N 0.916 120.840 119.950 -0.043 0.000 2.695 63 F HA 0.190 4.717 4.527 0.001 0.000 0.303 63 F C 0.483 176.265 175.800 -0.030 0.000 1.091 63 F CA -1.102 56.880 58.000 -0.030 0.000 1.300 63 F CB 0.528 39.515 39.000 -0.020 0.000 1.071 63 F HN -0.037 nan 8.300 nan 0.000 0.578 64 L N 1.045 122.317 121.223 0.082 0.000 2.363 64 L HA 0.216 4.557 4.340 0.000 0.000 0.286 64 L C 0.482 177.358 176.870 0.010 0.000 1.106 64 L CA 0.220 55.080 54.840 0.035 0.000 0.859 64 L CB 0.326 42.373 42.059 -0.019 0.000 1.223 64 L HN -0.019 nan 8.230 nan 0.000 0.446 65 V N 2.689 122.623 119.914 0.033 0.000 2.685 65 V HA 0.070 4.190 4.120 0.000 0.000 0.244 65 V C 0.959 177.060 176.094 0.011 0.000 1.054 65 V CA 0.443 62.755 62.300 0.019 0.000 1.076 65 V CB -0.618 31.228 31.823 0.038 0.000 0.725 65 V HN 0.666 nan 8.190 nan 0.000 0.467 66 D N 1.186 121.598 120.400 0.019 0.000 2.372 66 D HA 0.013 4.653 4.640 0.000 0.000 0.243 66 D C 0.423 176.722 176.300 -0.002 0.000 1.297 66 D CA -0.013 54.000 54.000 0.022 0.000 0.958 66 D CB 0.034 40.859 40.800 0.041 0.000 1.114 66 D HN 0.220 nan 8.370 nan 0.000 0.496 67 N N 0.476 119.187 118.700 0.018 0.000 2.508 67 N HA 0.002 4.742 4.740 0.000 0.000 0.264 67 N C -1.977 173.473 175.510 -0.100 0.000 1.216 67 N CA -1.174 51.865 53.050 -0.018 0.000 0.943 67 N CB 1.413 39.948 38.487 0.081 0.000 1.113 67 N HN -0.117 nan 8.380 nan 0.000 0.447 68 P HA -0.083 nan 4.420 nan 0.000 0.223 68 P C 0.470 177.566 177.300 -0.340 0.000 1.144 68 P CA 1.068 63.841 63.100 -0.546 0.000 0.783 68 P CB -0.076 30.823 31.700 -1.336 0.000 0.771 69 Y N -0.194 120.094 120.300 -0.020 0.000 2.483 69 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 69 Y C 2.198 178.145 175.900 0.078 0.000 1.143 69 Y CA 1.427 59.612 58.100 0.143 0.000 1.289 69 Y CB -1.689 36.915 38.460 0.240 0.000 0.983 69 Y HN 0.119 nan 8.280 nan 0.000 0.556 70 T N -2.940 111.716 114.554 0.171 0.000 3.107 70 T HA 0.046 4.396 4.350 0.000 0.000 0.249 70 T C 0.424 175.171 174.700 0.077 0.000 1.096 70 T CA -0.117 62.060 62.100 0.127 0.000 1.012 70 T CB -0.164 68.765 68.868 0.101 0.000 0.977 70 T HN 0.147 nan 8.240 nan 0.000 0.527 71 E N 1.839 122.065 120.200 0.043 0.000 2.167 71 E HA 0.410 4.760 4.350 0.000 0.000 0.284 71 E C -0.736 175.862 176.600 -0.004 0.000 1.016 71 E CA -0.307 56.114 56.400 0.036 0.000 0.817 71 E CB 0.809 30.528 29.700 0.032 0.000 1.080 71 E HN 0.162 nan 8.360 nan 0.000 0.397 72 S N 3.818 119.518 115.700 0.000 0.000 2.565 72 S HA 0.356 4.827 4.470 0.000 0.000 0.276 72 S C -0.895 173.701 174.600 -0.006 0.000 1.326 72 S CA -0.375 57.778 58.200 -0.079 0.000 1.045 72 S CB 0.058 63.284 63.200 0.042 0.000 0.918 72 S HN 0.500 nan 8.310 nan 0.000 0.505 73 Y N -0.995 119.319 120.300 0.022 0.000 2.669 73 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 73 Y C -0.614 175.348 175.900 0.103 0.000 1.116 73 Y CA -1.684 56.443 58.100 0.046 0.000 1.081 73 Y CB 0.412 38.882 38.460 0.017 0.000 1.297 73 Y HN 0.407 nan 8.280 nan 0.000 0.484 74 S N 1.070 117.007 115.700 0.395 0.000 2.454 74 S HA 0.682 5.152 4.470 0.000 0.000 0.306 74 S C -1.422 173.406 174.600 0.380 0.000 1.100 74 S CA -0.768 57.609 58.200 0.296 0.000 1.087 74 S CB 0.506 63.793 63.200 0.144 0.000 1.019 74 S HN 0.807 nan 8.310 nan 0.000 0.480 75 Y N -0.514 119.880 120.300 0.156 0.000 2.615 75 Y HA 0.844 5.394 4.550 -0.000 0.000 0.341 75 Y C -0.763 175.180 175.900 0.071 0.000 1.089 75 Y CA -1.166 56.999 58.100 0.109 0.000 1.049 75 Y CB 1.120 39.677 38.460 0.162 0.000 1.296 75 Y HN 0.655 nan 8.280 nan 0.000 0.470 76 S N 0.910 116.558 115.700 -0.087 0.000 2.549 76 S HA 0.636 5.106 4.470 0.000 0.000 0.280 76 S C -1.504 173.088 174.600 -0.012 0.000 1.109 76 S CA -0.775 57.306 58.200 -0.197 0.000 0.905 76 S CB 1.374 64.509 63.200 -0.109 0.000 1.081 76 S HN 1.179 nan 8.310 nan 0.000 0.477 77 c N 2.218 120.805 118.600 -0.023 0.000 2.351 77 c HA 0.904 5.474 4.570 0.000 0.000 0.326 77 c C -0.225 173.878 174.090 0.022 0.000 1.272 77 c CA 0.185 56.546 56.329 0.054 0.000 1.650 77 c CB 0.477 43.050 42.510 0.104 0.000 2.257 77 c HN 1.148 nan 8.230 nan 0.000 0.505 78 S N 4.816 120.532 115.700 0.027 0.000 2.599 78 S HA 0.346 4.816 4.470 0.000 0.000 0.269 78 S C -0.507 174.104 174.600 0.018 0.000 1.135 78 S CA -0.168 58.041 58.200 0.016 0.000 1.027 78 S CB 0.197 63.401 63.200 0.006 0.000 1.129 78 S HN 1.386 nan 8.310 nan 0.000 0.458 79 N N 3.228 121.938 118.700 0.018 0.000 2.738 79 N HA -0.173 4.567 4.740 0.000 0.000 0.249 79 N C 0.475 175.997 175.510 0.019 0.000 1.047 79 N CA 1.864 54.924 53.050 0.016 0.000 0.707 79 N CB -1.580 36.914 38.487 0.012 0.000 0.937 79 N HN 1.067 nan 8.380 nan 0.000 0.545 80 T N -2.539 112.030 114.554 0.025 0.000 7.013 80 T HA -0.321 4.029 4.350 0.000 0.000 0.288 80 T C -0.322 174.392 174.700 0.023 0.000 2.146 80 T CA 1.781 63.896 62.100 0.025 0.000 3.498 80 T CB -0.746 68.134 68.868 0.020 0.000 1.517 80 T HN 0.660 nan 8.240 nan 0.000 1.113 81 E N 0.921 121.135 120.200 0.023 0.000 2.174 81 E HA 0.617 4.967 4.350 0.000 0.000 0.282 81 E C -0.328 176.294 176.600 0.036 0.000 0.992 81 E CA -0.555 55.857 56.400 0.020 0.000 0.803 81 E CB 0.491 30.199 29.700 0.013 0.000 1.090 81 E HN 0.544 nan 8.360 nan 0.000 0.396 82 I N 3.663 124.254 120.570 0.035 0.000 2.336 82 I HA 0.304 4.474 4.170 0.000 0.000 0.292 82 I C -0.260 175.884 176.117 0.045 0.000 0.991 82 I CA -0.520 60.818 61.300 0.064 0.000 1.227 82 I CB 1.890 39.919 38.000 0.049 0.000 1.366 82 I HN 0.357 nan 8.210 nan 0.000 0.466 83 T N 4.975 119.571 114.554 0.070 0.000 2.815 83 T HA 0.225 4.575 4.350 0.000 0.000 0.289 83 T C -0.445 174.291 174.700 0.059 0.000 1.000 83 T CA -0.304 61.819 62.100 0.039 0.000 0.958 83 T CB 0.718 69.598 68.868 0.021 0.000 0.944 83 T HN 0.522 nan 8.240 nan 0.000 0.442 84 c N 4.879 123.487 118.600 0.012 0.000 2.520 84 c HA 0.210 4.780 4.570 0.000 0.000 0.369 84 c C 1.358 175.455 174.090 0.011 0.000 1.244 84 c CA -1.087 55.242 56.329 -0.001 0.000 1.677 84 c CB -1.487 40.964 42.510 -0.098 0.000 2.324 84 c HN 0.793 nan 8.230 nan 0.000 0.557 85 N N 2.282 121.009 118.700 0.045 0.000 2.131 85 N HA -0.103 4.637 4.740 0.000 0.000 0.276 85 N C 1.251 176.773 175.510 0.021 0.000 1.295 85 N CA 0.497 53.568 53.050 0.034 0.000 0.818 85 N CB 0.814 39.332 38.487 0.052 0.000 1.049 85 N HN 0.802 nan 8.380 nan 0.000 0.484 86 S N 3.394 119.101 115.700 0.012 0.000 2.507 86 S HA -0.115 4.355 4.470 0.000 0.000 0.235 86 S C 1.540 176.150 174.600 0.016 0.000 0.988 86 S CA 0.653 58.858 58.200 0.008 0.000 0.944 86 S CB 0.139 63.341 63.200 0.004 0.000 0.762 86 S HN 0.639 nan 8.310 nan 0.000 0.526 87 K N 1.597 122.011 120.400 0.023 0.000 2.288 87 K HA 0.068 4.388 4.320 0.000 0.000 0.201 87 K C 0.029 176.651 176.600 0.037 0.000 1.048 87 K CA 0.065 56.369 56.287 0.028 0.000 0.956 87 K CB -0.050 32.468 32.500 0.030 0.000 0.746 87 K HN 0.223 nan 8.250 nan 0.000 0.461 88 N N 2.319 121.045 118.700 0.044 0.000 2.356 88 N HA -0.084 4.656 4.740 0.000 0.000 0.252 88 N C -0.326 175.212 175.510 0.048 0.000 1.241 88 N CA 0.435 53.519 53.050 0.056 0.000 0.861 88 N CB 0.284 38.803 38.487 0.053 0.000 1.075 88 N HN 0.148 nan 8.380 nan 0.000 0.461 89 N N 0.685 119.418 118.700 0.055 0.000 2.354 89 N HA 0.073 4.813 4.740 0.000 0.000 0.246 89 N C 1.096 176.636 175.510 0.049 0.000 1.285 89 N CA -0.212 52.867 53.050 0.048 0.000 0.925 89 N CB 0.239 38.757 38.487 0.051 0.000 1.174 89 N HN 0.561 nan 8.380 nan 0.000 0.478 90 A N 0.174 123.019 122.820 0.042 0.000 1.908 90 A HA -0.180 4.140 4.320 0.000 0.000 0.218 90 A C 2.469 180.089 177.584 0.060 0.000 1.181 90 A CA 1.629 53.693 52.037 0.044 0.000 0.627 90 A CB -1.092 17.922 19.000 0.023 0.000 0.818 90 A HN 0.773 nan 8.150 nan 0.000 0.445 91 c N -0.641 117.982 118.600 0.038 0.000 2.453 91 c HA -0.081 4.489 4.570 0.000 0.000 0.277 91 c C 2.651 176.788 174.090 0.078 0.000 1.262 91 c CA 1.653 58.000 56.329 0.030 0.000 1.718 91 c CB -1.243 41.269 42.510 0.004 0.000 2.031 91 c HN 0.675 nan 8.230 nan 0.000 0.480 92 E N 1.078 121.326 120.200 0.081 0.000 2.070 92 E HA -0.139 4.211 4.350 0.000 0.000 0.197 92 E C 2.352 178.980 176.600 0.047 0.000 1.004 92 E CA 1.940 58.407 56.400 0.112 0.000 0.805 92 E CB -0.581 29.198 29.700 0.132 0.000 0.744 92 E HN 0.729 nan 8.360 nan 0.000 0.451 93 A N -0.076 122.766 122.820 0.037 0.000 1.933 93 A HA -0.168 4.152 4.320 0.000 0.000 0.218 93 A C 2.128 179.684 177.584 -0.046 0.000 1.175 93 A CA 1.303 53.327 52.037 -0.021 0.000 0.628 93 A CB -0.785 18.219 19.000 0.007 0.000 0.814 93 A HN 0.332 nan 8.150 nan 0.000 0.444 94 F N 0.416 120.302 119.950 -0.107 0.000 2.102 94 F HA -0.124 4.403 4.527 0.000 0.000 0.298 94 F C 1.943 177.649 175.800 -0.156 0.000 1.105 94 F CA 1.822 59.752 58.000 -0.118 0.000 1.239 94 F CB -0.154 38.787 39.000 -0.098 0.000 0.991 94 F HN 0.173 nan 8.300 nan 0.000 0.474 95 I N -1.085 119.525 120.570 0.067 0.000 2.233 95 I HA -0.288 3.882 4.170 0.000 0.000 0.243 95 I C 2.785 178.737 176.117 -0.275 0.000 1.093 95 I CA 1.010 62.290 61.300 -0.033 0.000 1.380 95 I CB -0.800 37.199 38.000 -0.001 0.000 1.067 95 I HN 0.350 nan 8.210 nan 0.000 0.413 96 c N 1.426 119.653 118.600 -0.623 0.000 2.375 96 c HA -0.278 4.292 4.570 0.000 0.000 0.274 96 c C 2.705 176.457 174.090 -0.564 0.000 1.190 96 c CA 2.147 57.798 56.329 -1.131 0.000 1.775 96 c CB -1.332 40.559 42.510 -1.032 0.000 2.067 96 c HN 0.528 nan 8.230 nan 0.000 0.463 97 N N -0.447 118.009 118.700 -0.407 0.000 2.166 97 N HA -0.090 4.650 4.740 0.000 0.000 0.186 97 N C 1.739 177.037 175.510 -0.354 0.000 1.019 97 N CA 1.767 54.609 53.050 -0.348 0.000 0.856 97 N CB -0.539 37.733 38.487 -0.358 0.000 0.993 97 N HN 0.651 nan 8.380 nan 0.000 0.426 98 c N 0.359 118.728 118.600 -0.385 0.000 2.413 98 c HA -0.108 4.462 4.570 0.000 0.000 0.276 98 c C 2.178 176.124 174.090 -0.241 0.000 1.236 98 c CA 0.586 56.720 56.329 -0.324 0.000 1.735 98 c CB -0.931 41.422 42.510 -0.262 0.000 2.031 98 c HN 0.487 nan 8.230 nan 0.000 0.474 99 D N -0.024 120.224 120.400 -0.254 0.000 2.097 99 D HA -0.122 4.518 4.640 0.000 0.000 0.195 99 D C 2.307 178.459 176.300 -0.247 0.000 0.989 99 D CA 1.030 54.814 54.000 -0.361 0.000 0.827 99 D CB -0.540 40.125 40.800 -0.225 0.000 0.966 99 D HN 0.479 nan 8.370 nan 0.000 0.456 100 R N 0.632 121.003 120.500 -0.215 0.000 2.083 100 R HA -0.146 4.194 4.340 0.000 0.000 0.237 100 R C 1.690 177.889 176.300 -0.170 0.000 1.137 100 R CA 1.408 57.412 56.100 -0.161 0.000 0.951 100 R CB -0.059 30.145 30.300 -0.159 0.000 0.851 100 R HN 0.074 nan 8.270 nan 0.000 0.434 101 N N 0.529 119.113 118.700 -0.195 0.000 2.149 101 N HA -0.156 4.584 4.740 0.000 0.000 0.188 101 N C 1.535 176.918 175.510 -0.212 0.000 1.019 101 N CA 1.616 54.558 53.050 -0.179 0.000 0.857 101 N CB -0.365 38.014 38.487 -0.181 0.000 0.997 101 N HN 0.381 nan 8.380 nan 0.000 0.426 102 A N 0.744 123.392 122.820 -0.287 0.000 1.897 102 A HA 0.154 4.474 4.320 0.000 0.000 0.215 102 A C 2.350 179.417 177.584 -0.862 0.000 1.181 102 A CA 1.634 53.364 52.037 -0.512 0.000 0.620 102 A CB -0.823 17.809 19.000 -0.614 0.000 0.821 102 A HN 0.286 nan 8.150 nan 0.000 0.443 103 A N 0.055 122.547 122.820 -0.547 0.000 1.908 103 A HA -0.119 4.201 4.320 0.000 0.000 0.218 103 A C 2.112 179.542 177.584 -0.256 0.000 1.181 103 A CA 1.618 53.384 52.037 -0.451 0.000 0.627 103 A CB -0.642 18.251 19.000 -0.179 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.445 104 I N -1.020 119.440 120.570 -0.183 0.000 2.179 104 I HA -0.306 3.864 4.170 0.000 0.000 0.242 104 I C 2.698 178.781 176.117 -0.057 0.000 1.088 104 I CA 1.362 62.606 61.300 -0.093 0.000 1.357 104 I CB -0.375 37.577 38.000 -0.080 0.000 1.051 104 I HN 0.561 nan 8.210 nan 0.000 0.409 105 c N 0.766 119.313 118.600 -0.087 0.000 2.429 105 c HA -0.200 4.370 4.570 0.000 0.000 0.277 105 c C 2.833 177.009 174.090 0.143 0.000 1.262 105 c CA 0.582 56.919 56.329 0.013 0.000 1.733 105 c CB -1.103 41.409 42.510 0.003 0.000 2.010 105 c HN 0.439 nan 8.230 nan 0.000 0.483 106 F N 2.131 121.993 119.950 -0.147 0.000 2.216 106 F HA -0.051 4.476 4.527 0.000 0.000 0.300 106 F C 2.867 178.600 175.800 -0.113 0.000 1.085 106 F CA 1.599 59.453 58.000 -0.243 0.000 1.326 106 F CB -1.548 37.066 39.000 -0.643 0.000 1.027 106 F HN 0.437 nan 8.300 nan 0.000 0.497 107 S N -0.517 115.247 115.700 0.107 0.000 2.481 107 S HA -0.114 4.356 4.470 0.000 0.000 0.231 107 S C 1.689 176.337 174.600 0.081 0.000 0.996 107 S CA 0.757 59.008 58.200 0.084 0.000 0.942 107 S CB -0.294 62.930 63.200 0.040 0.000 0.768 107 S HN 0.381 nan 8.310 nan 0.000 0.520 108 K N 0.836 121.283 120.400 0.078 0.000 2.308 108 K HA 0.439 4.759 4.320 0.000 0.000 0.197 108 K C 0.684 177.333 176.600 0.080 0.000 1.049 108 K CA 0.502 56.828 56.287 0.065 0.000 0.991 108 K CB 0.295 32.822 32.500 0.045 0.000 0.836 108 K HN 0.415 nan 8.250 nan 0.000 0.500 109 A N 2.560 125.443 122.820 0.104 0.000 2.310 109 A HA 0.414 4.734 4.320 0.000 0.000 0.299 109 A C -2.450 175.208 177.584 0.123 0.000 1.147 109 A CA -1.543 50.556 52.037 0.102 0.000 0.818 109 A CB 0.004 19.066 19.000 0.102 0.000 1.096 109 A HN -0.072 nan 8.150 nan 0.000 0.495 110 P HA 0.104 nan 4.420 nan 0.000 0.267 110 P C -1.153 176.247 177.300 0.167 0.000 1.200 110 P CA 0.439 63.617 63.100 0.129 0.000 0.772 110 P CB 0.129 31.887 31.700 0.097 0.000 0.855 111 Y N 2.545 122.879 120.300 0.057 0.000 2.335 111 Y HA 0.344 4.894 4.550 0.000 0.000 0.339 111 Y C -0.325 175.638 175.900 0.105 0.000 0.987 111 Y CA -0.418 57.714 58.100 0.053 0.000 1.140 111 Y CB 0.763 39.209 38.460 -0.023 0.000 1.173 111 Y HN 0.314 nan 8.280 nan 0.000 0.486 112 N N 5.689 124.346 118.700 -0.072 0.000 2.626 112 N HA 0.154 4.894 4.740 0.000 0.000 0.242 112 N C 0.278 175.651 175.510 -0.227 0.000 1.005 112 N CA -0.666 52.316 53.050 -0.112 0.000 0.905 112 N CB 0.973 39.335 38.487 -0.208 0.000 1.128 112 N HN 0.655 nan 8.380 nan 0.000 0.512 113 K N 0.838 121.195 120.400 -0.072 0.000 2.360 113 K HA -0.203 4.117 4.320 0.000 0.000 0.201 113 K C 1.187 177.697 176.600 -0.150 0.000 1.046 113 K CA 1.213 57.484 56.287 -0.027 0.000 0.945 113 K CB 0.219 32.787 32.500 0.113 0.000 0.750 113 K HN 0.440 nan 8.250 nan 0.000 0.464 114 E N 0.514 120.573 120.200 -0.236 0.000 2.516 114 E HA -0.139 4.211 4.350 0.000 0.000 0.199 114 E C 0.814 177.253 176.600 -0.268 0.000 1.069 114 E CA 0.516 56.771 56.400 -0.242 0.000 0.876 114 E CB 0.140 29.689 29.700 -0.251 0.000 0.843 114 E HN 0.425 nan 8.360 nan 0.000 0.530 115 H N -0.174 118.642 119.070 -0.424 0.000 2.551 115 H HA 0.245 4.801 4.556 0.000 0.000 0.271 115 H C 0.014 174.826 175.328 -0.861 0.000 0.984 115 H CA 0.047 55.693 56.048 -0.671 0.000 1.164 115 H CB 0.261 29.499 29.762 -0.872 0.000 1.437 115 H HN -0.024 nan 8.280 nan 0.000 0.550 116 K N 1.933 122.043 120.400 -0.483 0.000 2.270 116 K HA -0.005 4.315 4.320 0.000 0.000 0.276 116 K C 0.331 176.856 176.600 -0.125 0.000 1.023 116 K CA -0.262 55.872 56.287 -0.255 0.000 0.955 116 K CB 0.640 33.124 32.500 -0.026 0.000 0.975 116 K HN 0.115 nan 8.250 nan 0.000 0.471 117 N N 1.981 120.648 118.700 -0.056 0.000 2.727 117 N HA -0.194 4.546 4.740 0.000 0.000 0.251 117 N C -1.130 174.366 175.510 -0.023 0.000 1.040 117 N CA 0.248 53.287 53.050 -0.018 0.000 0.712 117 N CB -0.900 37.585 38.487 -0.003 0.000 0.912 117 N HN 0.348 nan 8.380 nan 0.000 0.545 118 L N 0.831 122.033 121.223 -0.035 0.000 2.436 118 L HA 0.234 4.574 4.340 0.000 0.000 0.265 118 L C 0.911 177.811 176.870 0.050 0.000 1.168 118 L CA 0.089 54.933 54.840 0.007 0.000 0.815 118 L CB 0.501 42.549 42.059 -0.018 0.000 1.109 118 L HN 0.205 nan 8.230 nan 0.000 0.462 119 D N 0.545 121.014 120.400 0.116 0.000 2.383 119 D HA 0.006 4.646 4.640 0.000 0.000 0.245 119 D C 1.047 177.372 176.300 0.043 0.000 1.263 119 D CA 0.291 54.328 54.000 0.062 0.000 0.936 119 D CB 0.754 41.585 40.800 0.052 0.000 1.053 119 D HN 0.682 nan 8.370 nan 0.000 0.507 120 T N 1.266 115.825 114.554 0.008 0.000 2.951 120 T HA -0.128 4.222 4.350 0.000 0.000 0.268 120 T C 1.547 176.222 174.700 -0.041 0.000 1.073 120 T CA 0.568 62.662 62.100 -0.010 0.000 1.134 120 T CB -0.006 68.842 68.868 -0.033 0.000 0.884 120 T HN 0.353 nan 8.240 nan 0.000 0.479 121 K N 1.189 121.556 120.400 -0.056 0.000 2.211 121 K HA -0.005 4.315 4.320 0.000 0.000 0.203 121 K C 2.166 178.690 176.600 -0.126 0.000 1.050 121 K CA 1.099 57.342 56.287 -0.074 0.000 0.945 121 K CB -0.149 32.313 32.500 -0.064 0.000 0.732 121 K HN 0.298 nan 8.250 nan 0.000 0.451 122 K N 0.369 120.645 120.400 -0.205 0.000 2.242 122 K HA -0.013 4.307 4.320 0.000 0.000 0.200 122 K C 0.787 177.044 176.600 -0.571 0.000 1.050 122 K CA 0.956 56.981 56.287 -0.437 0.000 0.981 122 K CB 0.164 32.311 32.500 -0.588 0.000 0.795 122 K HN 0.099 nan 8.250 nan 0.000 0.477 123 Y N -1.073 119.205 120.300 -0.035 0.000 2.527 123 Y HA 0.324 4.874 4.550 0.000 0.000 0.247 123 Y C 0.298 176.171 175.900 -0.044 0.000 1.138 123 Y CA -0.911 57.166 58.100 -0.038 0.000 1.228 123 Y CB 0.287 38.719 38.460 -0.046 0.000 1.252 123 Y HN -0.077 nan 8.280 nan 0.000 0.531 124 c N 0.000 118.629 118.600 0.048 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.333 56.329 0.007 0.000 1.963 124 c CB 0.000 42.476 42.510 -0.057 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568